Skip to main content
SpringerLink
Log in

The preparation, molecular structure, and theoretical study of carbohydrazide (CHZ)

  • Original Paper
  • Published:
Structural Chemistry Aims and scope Submit manuscript

Abstract

Carbohydrazide is prepared by reacting dimethyl carbonate with hydrazine hydrate. Its single crystal has been cultured with slow evaporation method. Its molecular structure and crystal structure have been determined by X-ray single crystal diffraction technique. The obtained results shows that the crystal belongs to Crystal system of Monoclinic, space group P2(1)/n with crystal parameters of a = 3.725(1), b = 8.834(2), c = 11.96(3), β = 91.97(1)°, V = 392.23(2) 3, Z = 4, D c = 1.522 g/cm3, μ = 0.128 mm−1, F0 0 0) = 192. Based on the crystal data, we have also carried quantum chemistry calculations on the title compound using the B3LYP and MP2 method with cc-pVTZ basis set. The calculation results further demonstrate the molecular structure of title compound and its coordination properties.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3

Similar content being viewed by others

References

  1. Kurzer F, Wilkinson M (1970) Chem Rev 70:111

    Article  CAS  Google Scholar 

  2. Senoh T, Koike T, Hama H, Yamanaka T (1994) Mol Cryst Liq Cryst Sci Tech Sec B: Nonlinear Opt. 7:183

    CAS  Google Scholar 

  3. Terzioglu N, Gursoy A (2003) Eur J Med Chem 38:781

    Article  CAS  Google Scholar 

  4. Thompson SK, Halbert SM, DesJarlais RL, Tomaszek TA, Levy MA, Tew DG, Ijames CF, Veber DF (1999) Bioorg Med Chem 7:599

    Article  CAS  Google Scholar 

  5. Cosper DR, Kowalski DJ (1990) Ind Eng Chem Res 29:1130

    Article  CAS  Google Scholar 

  6. Ibrahim DM, Mostafa AA, Khalil T (1999) Ceram Int 25:697

    Article  CAS  Google Scholar 

  7. Akiyoshi M, Nakamura H, Hara YP (2000) Explos Pyrot 25:41

    Article  CAS  Google Scholar 

  8. Akiyoshi M, Hirata N, Nakamura H, Hara Y (1997) J Jpn Explos Soc 58:68

    CAS  Google Scholar 

  9. Konkova TS, Matyushin YN, Sidiskii VP, Fogelzang AE (1995) Chem Phys Rep 14:865

    Google Scholar 

  10. Talawar MB, Agrawal AP, Chhabra JS Asthana SN (2004) J Hazard Mater 113:57

    Article  CAS  Google Scholar 

  11. Zhang JG, Zhang TL, Wei ZR, Yu KB (2001) Chem J Chin U 22:895

    CAS  Google Scholar 

  12. Zhang TL, Lu CH, Zhang JG, Yu KB (2003) Propell Explos Pyrot 28:271

    Article  CAS  Google Scholar 

  13. Mohr E, Brezinski J, Audrieth L (1953) Inorg Syn 4:32

    Article  CAS  Google Scholar 

  14. Lange J, Paul H (1985) Process for making carbohydrazide USP 496:761

  15. Zhang TL, Wei ZR, Zhang JG (1998) A kind of manufacture method of carbohydrazide CN 98109970.X

  16. Sheldrick GM (1997) SHELXS-97, Program for X-ray Crystal Structure Solution; University of Gottingen: Germany

  17. Sheldrick GM (1997) SHELXS-97, Program for X-ray Crystal Structure Refinement; University of Gottingen: Germany

  18. Becke AD (1993) J Chem Phys 98:5648

    Article  CAS  Google Scholar 

  19. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785

    Article  CAS  Google Scholar 

  20. Frisch MJ, Head-Gordon M, Pople JA (1990) Chem Phys Lett 166:275

    Article  CAS  Google Scholar 

  21. Frisch MJ, Head-Gordon M, Pople JA (1990) Chem Phys Lett 166:281

    Article  CAS  Google Scholar 

  22. Head-Gordon M, Pople JA, Frisch M (1988) J Chem Phys Lett 153:503

    Article  CAS  Google Scholar 

  23. Dunning TH Jr (1989) J Chem Phys 90:1007

    Article  CAS  Google Scholar 

  24. Kendall RA, Dunning TH Jr, Harrison RJ (1992) J Chem Phys 96:6796

    Article  CAS  Google Scholar 

  25. Woon DE, Dunning TH Jr (1993) Chem Phys 98:1358

    Article  CAS  Google Scholar 

  26. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98, Revision A.7; Gaussian, Inc.: Pittsburgh, PA

  27. Alcami M, Mo O, Yanez M (1992) J Phys Chem 96:3022

    Article  CAS  Google Scholar 

  28. Lu CH, Zhang TL, Ren LB, YU KB (2000) Chin J Explos Propell 23:31

    CAS  Google Scholar 

  29. Wei RR, Zhang TL, Lu CH, Yu KB (1999) Chin J Inorg Chem 15:482

    CAS  Google Scholar 

  30. Wei RR, Zhang TL, Zhang JG, Yu KB (1999) Chem Online 99067

  31. Lu CH, Zhang TL, Zhang JG, Yu KB (2000) Chem J Chin U 21:1005

    CAS  Google Scholar 

Download references

Acknowledgments

This work is supported by the National Natural Science Foundation of China (No. 20471008) and the Foundation for basic research by the Beijing Institute of Technology.

Author information

Authors and Affiliations

  1. State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, 100081, Beijing, People’s Republic of China

    Jianguo Zhang, Tonglai Zhang & Kaibei Yu

Authors
  1. Jianguo Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Tonglai Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Kaibei Yu
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Jianguo Zhang.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Zhang, J., Zhang, T. & Yu, K. The preparation, molecular structure, and theoretical study of carbohydrazide (CHZ). Struct Chem 17, 249–254 (2006). https://doi.org/10.1007/s11224-006-9015-3

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s11224-006-9015-3

Keywords

Search

Navigation